MMsINC Database Search


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MMsINC code: MMs00567820

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

Oc1ccc(cc1C(OC)=O)CNc1ncccc1

InChI:

InChI=1/C14H14N2O3/c1-19-14(18)11-8-10(5-6-12(11)17)9-16-13-4-2-3-7-15-13/h2-8,17H,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1811 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.02214	SlogP: 2.4523	Reactive groups: 0

Topological Properties
Globularity: 0.0604755	Sterimol/B1: 2.48112	Sterimol/B2: 3.31372	Sterimol/B3: 3.90875
Sterimol/B4: 8.09463	Sterimol/L: 15.022

Surface and Volume Properties
Accessible surface: 502.787	Positive charged surface: 354.082	Negative charged surface: 148.705	Volume: 246.625
Hydrophobic surface: 376.702	Hydrophilic surface: 126.085

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.